Latifoloside H

Details

• Internal ID: 69bfd7c0-8f79-4afc-b03e-3ab238420ee4
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Triterpenoids
• IUPAC Name: [(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl] (1S,4aR,6aR,6aS,6bR,8aR,10S,12aR,14bS)-1-hydroxy-10-[(2S,3R,4S,5S)-5-hydroxy-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate
• SMILES (Canonical): CC1C(C(C(C(O1)OC2C(C(C(OC2OC(=O)C34CCC(C(C3C5=CCC6C7(CCC(C(C7CCC6(C5(CC4)C)C)(C)C)OC8C(C(C(CO8)O)OC9C(C(C(C(O9)CO)O)O)O)OC1C(C(C(C(O1)C)O)O)O)C)O)(C)C)CO)O)O)O)O)O
• SMILES (Isomeric): C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@@H]2[C@H]([C@@H]([C@H](O[C@H]2OC(=O)[C@@]34CC[C@@]5(C(=CC[C@H]6[C@]5(CC[C@@H]7[C@@]6(CC[C@@H](C7(C)C)O[C@H]8[C@@H]([C@H]([C@H](CO8)O)O[C@H]9[C@@H]([C@H]([C@@H]([C@H](O9)CO)O)O)O)O[C@H]1[C@@H]([C@@H]([C@H]([C@@H](O1)C)O)O)O)C)C)[C@@H]3[C@@H](C(CC4)(C)C)O)C)CO)O)O)O)O)O
• InChI: InChI=1S/C59H96O26/c1-23-33(63)37(67)41(71)48(77-23)83-45-40(70)36(66)28(21-61)80-52(45)85-53(75)59-18-16-54(3,4)47(74)32(59)25-10-11-30-56(7)14-13-31(55(5,6)29(56)12-15-58(30,9)57(25,8)17-19-59)81-51-46(84-49-42(72)38(68)34(64)24(2)78-49)44(26(62)22-76-51)82-50-43(73)39(69)35(65)27(20-60)79-50/h10,23-24,26-52,60-74H,11-22H2,1-9H3/t23-,24-,26-,27+,28+,29-,30+,31-,32+,33-,34-,35+,36+,37+,38+,39-,40-,41+,42+,43+,44-,45+,46+,47-,48-,49-,50-,51-,52-,56-,57+,58+,59-/m0/s1
• InChI Key: JHTPSUKURGFZNY-MFZMZRNZSA-N
• Popularity: 3 references in papers

Physical and Chemical Properties

• Molecular Formula: C₅₉H₉₆O₂₆
• Molecular Weight: 1221.40 g/mol
• Exact Mass: 1220.61898316 g/mol
• Topological Polar Surface Area (TPSA): 413.00 Ų
• XlogP: -1.00

Synonyms

• CHEMBL499855

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
No predicted properties yet!

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	98.46%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	97.62%	96.09%
CHEMBL3714130	P46095	G-protein coupled receptor 6	94.25%	97.36%
CHEMBL2581	P07339	Cathepsin D	93.71%	98.95%
CHEMBL3137262	O60341	LSD1/CoREST complex	91.39%	97.09%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	88.16%	95.56%
CHEMBL1806	P11388	DNA topoisomerase II alpha	88.02%	89.00%
CHEMBL1293249	Q13887	Kruppel-like factor 5	87.17%	86.33%
CHEMBL253	P34972	Cannabinoid CB2 receptor	86.65%	97.25%
CHEMBL5028	O14672	ADAM10	84.56%	97.50%
CHEMBL3880	P07900	Heat shock protein HSP 90-alpha	83.67%	96.21%
CHEMBL4303	P08238	Heat shock protein HSP 90-beta	83.38%	96.77%
CHEMBL5255	O00206	Toll-like receptor 4	82.66%	92.50%
CHEMBL1994	P08235	Mineralocorticoid receptor	82.29%	100.00%
CHEMBL1907602	P06493	Cyclin-dependent kinase 1/cyclin B1	81.55%	91.24%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	81.31%	95.89%
CHEMBL4016	P42262	Glutamate receptor ionotropic, AMPA 2	80.88%	86.92%
CHEMBL3060	Q9Y345	Glycine transporter 2	80.25%	99.17%
CHEMBL4227	P25090	Lipoxin A4 receptor	80.21%	100.00%

Plants that contains it

• Ilex kaushue
• Ilex latifolia

Cross-Links

• PubChem: 44566328
• LOTUS: LTS0093622
• wikiData: Q105128228